Inorganic Solid Phases

Ca(Mg,Al,Fe3+)2(AsO4)2(H2O,OH)2, (Ca1.00Sr0.02)(Al0.80Mg0.77Fe0.23Mn0.03)1.83(AsO4)2([H2O]0.26[OH]0.74)2 (CaMg0.8Fe0.2Al0.8[AsO4]2[OH]0.74[H2O]1.26) Crystal Structure

General Information

  • Phase Label(s): CaMg0.8Fe0.2Al0.8[AsO4]2[OH]0.74[H2O]1.26
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): cabalzarite
  • Pearson Symbol: mS30
  • Space Group: 12
  • Phase Prototype: NaCu2[SO4]2[OH][H2O]
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): arsenate, hydroxide, hydrate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 51 variables; 436 reflections; I > 2σ(I), R = 0.0180; wR = 0.0665
  • Sample Detail(s): cabalzarite sample from Switzerland, Graubünden (Grisons), Falotta, chemical analysis; 55.57 wt.% As2O5, 9.84 wt.% Al2O3, 7.54 wt.% MgO, 4.38 wt.% Fe2O3, 13.64 wt.% CaO et al., single crystal (determination of cell parameters), single crystal, 0.060×0.160×0.180 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CaMg0.8Fe0.4Al0.8[AsO4]2[OH]1.2[H2O]0.8
  • Alphabetic Formula: Al0.8[AsO4]2CaFe0.4[H2O]0.8Mg0.8[OH]1.2
  • Published Formula: Ca(Mg,Al,Fe3+)2(AsO4)2(H2O,OH)2, (Ca1.00Sr0.02)(Al0.80Mg0.77Fe0.23Mn0.03)1.83(AsO4)2([H2O]0.26[OH]0.74)2
  • Refined Formula: Al0.76As2CaFe0.36H3Mg0.68O10
  • Wyckoff Sequence: 12,ji4fa
  • Z Formula Units: 2
  • Density: ρ = 3.79 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1617735

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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